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Updated: Jul 19, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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对于可转移的局部密度潜力的温度依赖的长度尺度.

Ryan J Szukalo1, W G Noid1

  • 1Department of Chemistry, Penn State University, University Park, Pennsylvania 16802, USA.

The Journal of chemical physics
|August 17, 2023
PubMed
概括

本研究探讨了粗粒度 (CG) 模型中温度依赖的局部密度 (LD) 潜力. 优化的LD潜能准确地预测了不同温度的分子液体行为,简化了模拟.

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